kimikazu's library 41 articles Export

	Electronic structure of the active site with two configurations of azurin [My Copy] International Journal of Quantum Chemistry, Vol. 105, No. 6. (2005), pp. 588-595. by Ayumu Sugiyama, Kimikazu Sugimori, Tomofumi Shuku, et al.Taichi Nakamura, Hiroaki Saito, Hidemi Nagao, Hiroyuki Kawabe, Kiyoshi Nishikawa posted to ks dft azurin by kimikazu on 2009-12-07 04:26:52 as
	Laser control of singlet–triplet transition in molecules [My Copy] Polyhedron, Vol. 24, No. 16-17. (17 November 2005), pp. 2726-2731. by Tomoya Ito, Kimikazu Sugimori, Hidemi Nagao, Kiyoshi Nishikawa posted to ks by kimikazu on 2009-12-04 02:48:21 as
	Molecular orbital analysis of active site of oxidized azurin: Dependency of electronic properties on molecular structure [My Copy] Polyhedron, Vol. 24, No. 16-17. (17 November 2005), pp. 2665-2670. by Tomofumi Shuku, Kimikazu Sugimori, Ayumu Sugiyama, Hidemi Nagao, Takeshi Sakurai, Kiyoshi Nishikawa posted to ks dft azurin by kimikazu on 2009-12-04 02:46:22 as
	Solvent effects on electronic structure of active site of azurin by polarizable continuum model [My Copy] Polyhedron, Vol. 24, No. 16-17. (17 November 2005), pp. 2671-2675. by Kimikazu Sugimori, Tomofumi Shuku, Ayumu Sugiyama, Hidemi Nagao, Takeshi Sakurai, Kiyoshi Nishikawa posted to ks dft azurin by kimikazu on 2009-12-04 02:45:13 as
	Ab initio and DFT study of 31P-NMR chemical shifts of sphingomyelin and dihydrosphingomyelin lipid molecule [My Copy] International Journal of Quantum Chemistry, Vol. 109, No. 15. (2009), pp. 3685-3693. by K. Sugimori, H. Kawabe, H. Nagao, K. Nishikawa posted to ks by kimikazu on 2009-12-04 02:37:36 as
	QM/MM calculations of kinetic isotope effects in the chorismate mutase active site. [My Copy] Org Biomol Chem, Vol. 1, No. 3. (7 February 2003), pp. 483-487. by S. Martí, V. Moliner, I. Tuñón, I. H. Williams posted to qmmm isotope enzyme dft by kimikazu on 2009-11-30 15:33:45 as along with 1 person hlwoodcock
	Chemical Effects in Nuclear Magnetic Resonance and in Diamagnetic Susceptibility [My Copy] Physical Review Online Archive (Prola), Vol. 86, No. 2. (Apr 1952), pp. 243-246. by Norman F. Ramsey posted to nmr by kimikazu on 2009-08-12 00:45:58 as
	Spin Interactions of Accelerated Nuclei in Molecules [My Copy] Physical Review Online Archive (Prola), Vol. 90, No. 2. (Apr 1953), pp. 232-233. by Norman F. Ramsey posted to nmr by kimikazu on 2009-08-12 00:42:02 as
	Electron Coupled Interactions between Nuclear Spins in Molecules [My Copy] Physical Review Online Archive (Prola), Vol. 91, No. 2. (Jul 1953), pp. 303-307. by Norman F. Ramsey posted to nmr by kimikazu on 2009-08-12 00:40:06 as
	Theory of Hydrogen Deuteride in Magnetic Fields [My Copy] Physical Review Online Archive (Prola), Vol. 108, No. 5. (Dec 1957), pp. 1246-1250. by Norman F. Ramsey, Henry R. Lewis posted to nmr by kimikazu on 2009-08-12 00:38:46 as
	Polarizability of the Deuteron [My Copy] Physical Review Online Archive (Prola), Vol. 91, No. 5. (Sep 1953), pp. 1162-1164. by N. F. Ramsey, B. J. Malenka, U. E. Kruse posted to nmr by kimikazu on 2009-08-12 00:37:03 as
	Zero-Point Vibrational Effects on Proton Shieldings: Functional-Group Contributions from ab Initio Calculations [My Copy] Journal of the American Chemical Society, Vol. 123, No. 20. (1 May 2001), pp. 4826-4833. by Kenneth Ruud, Per-Olof Astrand, Peter R. Taylor posted to isotope nmr by kimikazu on 2009-08-04 04:04:16 as
	Hydrogen/Deuterium Isotope Effects on the NMR Chemical Shifts and Geometries of Intermolecular Low-Barrier Hydrogen-Bonded Complexes [My Copy] Journal of the American Chemical Society, Vol. 118, No. 17. (1 January 1996), pp. 4094-4101. by Sergei N. Smirnov, Nikolai S. Golubev, Gleb S. Denisov, Hans Benedict, Parwin Schah-Mohammedi, Hans-Heinrich Limbach posted to isotope nmr by kimikazu on 2009-07-29 02:39:41 as
	Intramolecular hydrogen bonding as reflected in the deuterium isotope effects on carbon-13 chemical shifts. Correlation with hydrogen bond energies [My Copy] Journal of the American Chemical Society, Vol. 108, No. 8. (1 April 1986), pp. 1735-1738. by Jacques Reuben posted to isotope nmr by kimikazu on 2009-07-29 02:34:07 as
	A comparison of models for calculating nuclear magnetic resonance shielding tensors [My Copy] The Journal of Chemical Physics, Vol. 104, No. 14. (1996), pp. 5497-5509. by James R. Cheeseman, Gary W. Trucks, Todd A. Keith, Michael J. Frisch posted to nmr by kimikazu on 2009-07-16 04:08:35 as along with 1 person and 1 group A_Coletta_Thesis Structural Biology Group TorVergata
	Isotope shifts in the NMR spectra of H<sub>2</sub>, HD and D<sub>2</sub> due to zero-point vibration [My Copy] Molecular Physics, Vol. 4, No. 1. (1961), pp. 61-63. by T. W. Marshall posted to isotope nmr by kimikazu on 2009-05-20 09:11:06 as
	Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents [My Copy] The Journal of Physical Chemistry A, Vol. 106, No. 32. (1 August 2002), pp. 7407-7412. by Mu-Hyun Baik, Richard A. Friesner posted to dft by kimikazu on 2009-05-09 07:25:05 as
	A new molecular mechanics force field for the oxidized form of blue copper proteins [My Copy] Journal of Computational Chemistry, Vol. 23, No. 7. (2002), pp. 697-705. by Peter Comba, Rainer Remenyi posted to dft by kimikazu on 2009-03-06 06:30:54 as
	A DFT study of infrared spectrum of sphingomyelin lipid molecule with calcium cation [My Copy] International Journal of Quantum Chemistry, Vol. 108, No. 15. (2008), pp. 2935-2942. by K. Sugimori, H. Kawabe, H. Nagao, K. Nishikawa posted to ks by kimikazu on 2008-10-22 17:43:16 as
	Investigation of the use of B3LYP zero-point energies and geometries in the calculation of enthalpies of formation [My Copy] Chemical Physics Letters, Vol. 270, No. 5-6. (30 May 1997), pp. 419-426. by L. Curtiss posted to dft by kimikazu on 2008-10-22 17:27:55 as
	Semiquantal analysis of hydrogen bond [My Copy] The Journal of Chemical Physics, Vol. 125, No. 1. (2006), 014104. by Koji Ando posted to isotope by kimikazu on 2008-10-09 07:57:01 as
	Investigation of isotope effects with the nuclear-electronic orbital approach [My Copy] The Journal of Chemical Physics, Vol. 123, No. 6. (2005), 064104. by Andrés Reyes, Michael V. Pak, Sharon H. Schiffer posted to isotope by kimikazu on 2008-10-09 07:48:44 as
	High performance computational chemistry: An overview of NWChem a distributed parallel application [My Copy] Computer Physics Communications, Vol. 128, No. 1-2. (9 June 2000), pp. 260-283. by Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, et al.Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma, Theresa L. Windus, Adrian T. Wong posted to ab-initio dft by kimikazu on 2008-05-07 06:18:28 as
	Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Functional Force Fields [My Copy] J. Phys. Chem., Vol. 98, No. 45. (1994), pp. 11623-11627. by P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch posted to ab-initio dft by kimikazu on 2008-04-27 10:36:11 as
	Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory [My Copy] (02 July 1996) by Attila Szabo, Neil S. Ostlund posted to ab-initio by kimikazu on 2008-04-27 04:31:02 as
	Density-Functional Theory of Atoms and Molecules (International Series of Monographs on Chemistry) [My Copy] (26 May 1994) by Robert G. Parr, Yang Weitao posted to dft by kimikazu on 2008-04-27 04:26:50 as
	Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 760, No. 1-3. (28 February 2006), pp. 189-192. by Yuthana Tantirungrotechai, Ketthip Phanasant, Supacharee Roddecha, Panida Surawatanawong, Vallaya Sutthikhum, Jumras Limtrakul posted to dft by kimikazu on 2008-04-26 11:49:26 as
	Computational study of dimethyl phosphate anion and its complexes with water, magnesium, and calcium [My Copy] International Journal of Quantum Chemistry, Vol. 102, No. 5. (2005), pp. 645-655. by Anton S. Petrov, Joni Funseth-Smotzer, George R. Pack posted to no-tag by kimikazu on 2008-04-21 07:52:37 as
	An approach to computing electrostatic charges for molecules [My Copy] Journal of Computational Chemistry, Vol. 5, No. 2. (1984), pp. 129-145. by U. Chandra Singh, Peter A. Kollman posted to dft freq by kimikazu on 2008-02-01 04:01:35 as along with 4 people and 1 group whitead pavanghatty tovrstra dfgreen Jiang Research Group
	The g-tensor of AlO: Principal problems and first approaches [My Copy] Chemical Physics In Theoretical Spectroscopy and its Impact on Experiment - (in honour of Sigrid D. Peyerimhoff), Vol. 343, No. 2-3. (29 January 2008), pp. 258-269. by N. Gilka, J. Tatchen, C. M. Marian posted to g-tensor by kimikazu on 2008-01-31 01:34:55 as
	Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Moller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 41. (1 January 1996), pp. 16502-16513. by Anthony P. Scott, Leo Radom posted to no-tag by kimikazu on 2008-01-28 07:04:41 as along with 2 people ucbcjbm tovrstra
	Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons [My Copy] The Journal of Chemical Physics, Vol. 47, No. 4. (1967), pp. 1300-1307. by E. Clementi, D. L. Raimondi, W. P. Reinhardt posted to no-tag by kimikazu on 2008-01-24 07:25:18 as
	Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii [My Copy] J. Phys. Chem., Vol. 100, No. 18. (2 May 1996), pp. 7384-7391. by R. S. Rowland, R. Taylor posted to no-tag by kimikazu on 2008-01-24 07:13:30 as along with 1 person cat_worth
	A Low-Barrier Hydrogen Bond in the Catalytic Triad of Serine Proteases? Theory Versus Experiment [My Copy] Science, Vol. 278, No. 5340. (7 November 1997), pp. 1128-1132. by Elissa L. Ash, James L. Sudmeier, Edward C. De Fabo, William W. Bachovchin posted to enzyme by kimikazu on 2008-01-23 01:56:42 as along with 1 person melnichukann
	General atomic and molecular electronic structure system [My Copy] J. Comput. Chem., Vol. 14, No. 11. (November 1993), pp. 1347-1363. by Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz, et al.Steven T. Elbert, Mark S. Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery posted to gamess by kimikazu on 2007-07-28 08:16:38 as along with 3 people Lombardo_7 papatonyhill DanHickstein
	Wave-packet dynamics: Level-crossing-induced changes in momentum distributions [My Copy] Physical Review A, Vol. 48, No. 5. (November 1993), 3811. by K. A. Suominen, B. M. Garraway posted to wave-packet by kimikazu on 2007-07-28 07:33:43 as
	Predicting shielding constants in solution using gauge invariant atomic orbital theory and the effective fragment potential method [My Copy] The Journal of Chemical Physics, Vol. 120, No. 3. (2004), pp. 1197-1202. by Mark A. Freitag, Brandon Hillman, Anubhav Agrawal, Mark S. Gordon posted to nmr by kimikazu on 2007-07-12 00:45:24 as
	Geometry of the Phosphate Group and Its Interactions with Metal Cations in Crystals and ab Initio Calculations [My Copy] J. Am. Chem. Soc., Vol. 118, No. 48. (4 December 1996), pp. 12207-12217. by B. Schneider, M. Kabelac, P. Hobza posted to no-tag by kimikazu on 2007-07-10 11:04:17 as
	Macmolplt: a graphical user interface for GAMESS [My Copy] Journal of Molecular Graphics and Modelling, Vol. 16, No. 3. (June 1998), pp. 133-138. by Brett M. Bode, Mark S. Gordon posted to visualize by kimikazu on 2007-07-03 05:48:48 as
	Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree--Fock and Kohn--Sham theory [My Copy] The Journal of Chemical Physics, Vol. 115, No. 24. (2001), pp. 11080-11096. by Frank Neese posted to dft by kimikazu on 2007-06-29 03:41:47 as
	QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. [My Copy] J Comput Chem, Vol. 27, No. 12. (September 2006), pp. 1463-1475. by S. Sinnecker, F. Neese posted to dft qmmm by kimikazu on 2007-06-29 03:18:35 as along with 2 people hlwoodcock loison